The hydrogen storage on heptacoordinate carbon motif CTi72+. (13th July 2016)

• Record Type: Journal Article
• Authors: Du, Jiguang; Sun, Xiyuan; Jiang, Gang; Zhang, Chuanyu
• Is Part Of: International journal of hydrogen energy. Volume 41:Number 26(2016)
• Page Start: 11301
• Page End: 11307
• Publication Date: 2016-07-13
• Subjects: Hydrogen storage -- DFT method -- Nanoclusters; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2016.05.058
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: The highly stable CTi7 2+ cluster recently theoretical predicted (J. Phys. Chem. Lett. 2012, 3, 2264) were investigated as a candidate for hydrogen storage material within DFT framework. The covalent interactions stemming from strong orbital overlaps between C-2p and Ti-3d (4s) was revealed by QTAIM and DOS analyses. The CTi7 2+ cluster can bind 20 H2 molecules at most, which can result into the gravimetric density of 19%. The interaction energies between H2 molecules and CTi7 2+ cluster are in the range of 0.24–0.31 eV at B3LYP level of theory, and these energies are about 0.1 eV larger when long range interaction was considered with w B97 x D and CAM-B3LYP functionals. The binding energies for the present systems meet the thermodynamic requirement for reversible hydrogen reaction. Graphical abstract: The CTi7 2+ cluster can attach up to 20 H2 molecules, which can result into gravimetric density of 19%. The interaction energies for the present systems meet the thermodynamic requirement for reversible hydrogen reaction. Highlights: The covalent interaction nature in CTi7 2+ cluster was revealed. The CTi7 2+ cluster can bind 20 H2 at most, resulting into gravimetric density of 19%. The interaction energies meet the requirement for ambient condition applications.